INTRODUCTION: Drug-metabolizing enzymes (DMEs) and transporters (DTs) play integral roles in drug metabolism and drug-drug interactions (DDIs) which directly impact drug efficacy and safety. It is well-established that inhibition of DMEs and DTs ofte...
The European physical journal. E, Soft matter
40346395
This research investigates the anticipated physicochemical and topological properties of compounds such as drug complexity (C), molecular weight (MW), and topological polar surface area (TPSA) using quantitative structure-activity relationship (QSAR)...
Methods in molecular biology (Clifton, N.J.)
40249485
Insects rely on olfaction in many aspects of their life, and odorant receptors are key proteins in this process. Whereas a plethora of insect odorant receptor sequences is available, most of them are still orphan or uncompletely characterized, since ...
Quantitative structure-activity relationship (QSAR) methods have emerged as powerful tools to streamline non-clinical pharmacokinetic (PK) studies, with extensive evidence demonstrating their potential to predict key in vivo PK parameters such as cle...
Parkinson's disease (PD) is characterised by a complex array of motor, psychiatric, and gastrointestinal symptoms, many of which are linked to disruptions in neuroactive metabolites. Dysregulated activity of tryptophan 2,3-dioxygenase (TDO), a key en...
Machine learning (ML) tools offer new opportunities in drug discovery, especially for enhancing our understanding of molecular interactions with biological systems. This study develops a comprehensive quantitative structure-retention relationship (QS...
Journal of chemical information and modeling
40202493
The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale desi...
Ozone has demonstrated high efficacy in depredating emerging contaminants (ECs) during drinking water treatment. However, traditional quantitative structure-activation relationship (QSAR) models often fall short in effectively normalizing and charact...
The adsorption of biomolecules on the surface of nanomaterials (NMs) is a critical determinant of their behavior, toxicity, and efficacy in biological systems. Experimental testing of these phenomena is often costly or complicated. Computational appr...
Lipid nanoparticles (LNPs) are highly effective carriers for gene therapies, including mRNA and siRNA delivery, due to their ability to transport nucleic acids across biological membranes, low cytotoxicity, improved pharmacokinetics, and scalability....